3-methyl-2-(3-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 596026
• 分子式: C20H18N4S
• 平均质量: 346.44872
• 单一同位素质量: 346.1252176
• SMILES: n1n(Cc2nc(cs2)C)ccc1c1cc(c2ncccc2C)ccc1
• Canonical SMILES: Cc1csc(n1)Cn1ccc(n1)c1cccc(c1)c1ncccc1C
• InChI: InChI=1S/C20H18N4S/c1-14-5-4-9-21-20(14)17-7-3-6-16(11-17)18-8-10-24(23-18)12-19-22-15(2)13-25-19/h3-11,13H,12H2,1-2H3
• InChIKey: PHTRHOLOQFQTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(3-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 3-methyl-2-(3-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 3-methyl-2-(3-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2640624
• LogD (pH = 7.4): 4.349594
• Log P: 4.3508086
• 摩尔折射率: 111.1136 cm^3
• 极化性: 40.843834 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.94
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4